4-(benzenesulfonyl)-7-thiophen-2-yl-1,4-thiazepane

C15H17NO2S3 — CID 90633023

IUPAC4-(benzenesulfonyl)-7-thiophen-2-yl-1,4-thiazepane
SMILESO=S(=O)(c1ccccc1)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C15H17NO2S3/c17-21(18,13-5-2-1-3-6-13)16-9-8-15(20-12-10-16)14-7-4-11-19-14/h1-7,11,15H,8-10,12H2
InChIKeyGOQNHRWBMBTNPX-UHFFFAOYSA-N
MW339.51 g/mol
LogP3.62
Rot. Bonds3

About 4-(benzenesulfonyl)-7-thiophen-2-yl-1,4-thiazepane

4-(benzenesulfonyl)-7-thiophen-2-yl-1,4-thiazepane (PubChem CID 90633023) has the molecular formula C15H17NO2S3 and a molecular weight of 339.51 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-7-thiophen-2-yl-1,4-thiazepane.

Molecular Properties

Compound Name4-(benzenesulfonyl)-7-thiophen-2-yl-1,4-thiazepane
PubChem CID90633023
Molecular FormulaC15H17NO2S3
Molecular Weight339.51 g/mol
Exact Mass339.04
IUPAC Name4-(benzenesulfonyl)-7-thiophen-2-yl-1,4-thiazepane
SMILESO=S(=O)(c1ccccc1)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C15H17NO2S3/c17-21(18,13-5-2-1-3-6-13)16-9-8-15(20-12-10-16)14-7-4-11-19-14/h1-7,11,15H,8-10,12H2
InChIKeyGOQNHRWBMBTNPX-UHFFFAOYSA-N
XLogP3.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzonitrile
CID 90633110
methyl 4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzoate
CID 90633090
4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane
CID 90633082
4-(benzenesulfonyl)-7-(2-chlorophenyl)-1,4-thiazepane
CID 90629912
4-(1H-imidazol-5-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane
CID 90633102
4-(3-chloro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
CID 90633068
4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
CID 90633133
4-(4-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629597
4-(2,5-dimethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
CID 90633037
4-[(4-chlorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane
CID 90633092
7-(2-methylphenyl)-4-(4-phenylphenyl)sulfonyl-1,4-thiazepane
CID 121163765
4-(3-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 73169049

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-7-thiophen-2-yl-1,4-thiazepane?
The IUPAC name of 4-(benzenesulfonyl)-7-thiophen-2-yl-1,4-thiazepane (CID 90633023) is 4-(benzenesulfonyl)-7-thiophen-2-yl-1,4-thiazepane.
What is the SMILES notation for 4-(benzenesulfonyl)-7-thiophen-2-yl-1,4-thiazepane?
The canonical SMILES for 4-(benzenesulfonyl)-7-thiophen-2-yl-1,4-thiazepane is O=S(=O)(c1ccccc1)N1CCSC(c2cccs2)CC1.
What is the InChIKey of 4-(benzenesulfonyl)-7-thiophen-2-yl-1,4-thiazepane?
The InChIKey is GOQNHRWBMBTNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S3/c17-21(18,13-5-2-1-3-6-13)16-9-8-15(20-12-10-16)14-7-4-11-19-14/h1-7,11,15H,8-10,12H2.
What are the key properties of 4-(benzenesulfonyl)-7-thiophen-2-yl-1,4-thiazepane?
4-(benzenesulfonyl)-7-thiophen-2-yl-1,4-thiazepane has a molecular weight of 339.51 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-7-thiophen-2-yl-1,4-thiazepane is sourced from PubChem (CID 90633023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).